Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 0.220
Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.22
PLAT213_ALERT_2_A Atom C2 has ADP max/min Ratio ..... 5.20 oblat
PLAT214_ALERT_2_A Atom C52 (Anion/Solvent) ADP max/min Ratio 7.20 prola
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level B
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 21
PLAT430_ALERT_2_B Short Inter D...A Contact O34 .. O2WA .. 2.59 Ang.
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 161.00 A**3
Alert level C
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.134
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.312
RINTA01_ALERT_3_C The value of Rint is greater than 0.12
Rint given 0.151
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.530
From the CIF: _refine_ls_abs_structure_Flack_su 0.050
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.15
PLAT082_ALERT_2_C High R1 Value .................................. 0.13
PLAT084_ALERT_2_C High R2 Value .................................. 0.31
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.80
PLAT213_ALERT_2_C Atom C26 has ADP max/min Ratio ..... 3.10 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for C28 -- C29 .. 5.51 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mn1 -- N3 .. 5.80 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O2WB
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O2WA
PLAT432_ALERT_2_C Short Inter X...Y Contact O38 .. C23 .. 2.99 Ang.
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) ....... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference O21 -- C27 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N1 -- C1 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N2 -- C6 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N3 -- C6 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N4 -- C7 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N5 -- C8 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N11 -- C15 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N21 -- C21 .. 0.21 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N21 -- C25 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N23 -- C26 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N24 -- C27 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C2 .. 0.16 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C16 .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C24 -- C25 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C31 -- C32 .. 0.19 Ang.
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C51
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl1
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl2
PLAT721_ALERT_1_C Bond Calc 0.97000, Rep 0.98190 Dev... 0.01 Ang.
C52 -H52A 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.50(4), Rep 1.493(16) ...... 2.50 su-Ra
C51 -C52 1.555 1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C2 H3 N
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 9
O
Alert level G
FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and the formula from the _atom_site* data.
Atom count from _chemical_formula_sum:C122 H118 Cl10 Mn9 N58 O60
Atom count from the _atom_site data: C122 H102 Cl10 Mn9 N58 O60
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C122 H118 Cl10 Mn9 N58 O60
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 244.00 244.00 0.00
H 236.00 204.00 32.00
Cl 20.00 20.00 0.00
Mn 18.00 18.00 0.00
N 116.00 116.00 0.00
O 120.00 120.00 0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.39
From the CIF: _reflns_number_total 9616
Count of symmetry unique reflns 4937
Completeness (_total/calc) 194.77%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 4679
Fraction of Friedel pairs measured 0.948
Are heavy atom types Z>Si present yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.14
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 29.28
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.53
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 4.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2
6 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 42 ALERT level C = Check and explain 10 ALERT level G = General alerts; check 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 26 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
